1-(2-{1-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 629158
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CCN1CCCC1=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H25ClN2O3/c20-16-12-15(3-4-17(16)23)13-19(25)22-10-6-14(7-11-22)5-9-21-8-1-2-18(21)24/h3-4,12,14,23H,1-2,5-11,13H2
• InChIKey: GJZHPWQOSBXHBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[(3-chloro-4-hydroxyphenyl)acetyl]-4-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 7.9332547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8582145
• LogD (pH = 7.4): 1.7491068
• Log P: 1.8598021
• 摩尔折射率: 97.8805 cm^3
• 极化性: 37.74587 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.65
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5